[1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenylthio]-1H-pyrazol-4-yl]methanol 97%|[1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}pyrazol-4-yl]methanol|[1-methyl-3-(t...

基本信息

化学结构

分子式

C₁₃H₁₀F₆N₂OS

分子量

356.2867192

精确质量

356.04180327

电荷

InChI

InChI=1S/C13H10F6N2OS/c1-21-11(9(6-22)10(20-21)13(17,18)19)23-8-4-2-3-7(5-8)12(14,15)16/h2-5,22H,6H2,1H3

InChIKey

BFTPQQRZZCLFIV-UHFFFAOYSA-N

Canonic Smiles

OCc1c(Sc2cccc(c2)C(F)(F)F)n(nc1C(F)(F)F)C

Isomeric Smiles

c1c(cc(cc1)C(F)(F)F)Sc1c(c(nn1C)C(F)(F)F)CO

计算属性

JChem

Acid pKa

14.08473

质子受体

质子供体

LogD (pH = 5.5)

4.053344

LogD (pH = 7.4)

4.053344

Log P

4.053344

摩尔折射率

85.2901

极化性

26.636597

极化表面积

38.05

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

[1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenylthio]-1H-pyrazol-4-yl]methanol 97%(1-Methyl-3-(trifluoromethyl)-5-{[3-(trifluoro-methyl)phenyl]sulfanyl}-1H-pyrazol-4-yl)methanol(1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-yl)methanol

IUPAC传统名

[1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}pyrazol-4-yl]methanol

IUPAC标准名

[1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-yl]methanol

名称和标识

数据登录号

MDL号

MFCD00172636

PubChem SID

162046060

PubChem CID

1475904